4-(27,27-dimethyl-7-thia-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaen-17-yl)benzonitrile

C40H26BN3S — CID 164969873

About 4-(27,27-dimethyl-7-thia-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaen-17-yl)benzonitrile

4-(27,27-dimethyl-7-thia-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaen-17-yl)benzonitrile (PubChem CID 164969873) has the molecular formula C40H26BN3S and a molecular weight of 591.55 g/mol. Its IUPAC name is 4-(27,27-dimethyl-7-thia-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaen-17-yl)benzonitrile.

Molecular Properties

• Compound Name: 4-(27,27-dimethyl-7-thia-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaen-17-yl)benzonitrile
• PubChem CID: 164969873
• Molecular Formula: C40H26BN3S
• Molecular Weight: 591.55 g/mol
• Exact Mass: 591.19
• IUPAC Name: 4-(27,27-dimethyl-7-thia-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaen-17-yl)benzonitrile
• SMILES: CC1(C)c2ccccc2N2c3cc(-c4ccc(C#N)cc4)cc4c3B(c3cccc5c3N4c3ccccc3S5)c3cccc1c32
• InChI: InChI=1S/C40H26BN3S/c1-40(2)27-9-3-4-13-31(27)43-33-21-26(25-19-17-24(23-42)18-20-25)22-34-37(33)41(29-11-7-10-28(40)38(29)43)30-12-8-16-36-39(30)44(34)32-14-5-6-15-35(32)45-36/h3-22H,1-2H3
• InChIKey: PSMXATPSDCPQKW-UHFFFAOYSA-N
• XLogP: 8.41
• TPSA: 30.27 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.55
LogP ≤ 5	8.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(27,27-dimethyl-7-thia-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaen-17-yl)benzonitrile?

The IUPAC name of 4-(27,27-dimethyl-7-thia-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaen-17-yl)benzonitrile (CID 164969873) is 4-(27,27-dimethyl-7-thia-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaen-17-yl)benzonitrile.

What is the SMILES notation for 4-(27,27-dimethyl-7-thia-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaen-17-yl)benzonitrile?

The canonical SMILES for 4-(27,27-dimethyl-7-thia-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaen-17-yl)benzonitrile is CC1(C)c2ccccc2N2c3cc(-c4ccc(C#N)cc4)cc4c3B(c3cccc5c3N4c3ccccc3S5)c3cccc1c32.

What is the InChIKey of 4-(27,27-dimethyl-7-thia-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaen-17-yl)benzonitrile?

The InChIKey is PSMXATPSDCPQKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26BN3S/c1-40(2)27-9-3-4-13-31(27)43-33-21-26(25-19-17-24(23-42)18-20-25)22-34-37(33)41(29-11-7-10-28(40)38(29)43)30-12-8-16-36-39(30)44(34)32-14-5-6-15-35(32)45-36/h3-22H,1-2H3.

What are the key properties of 4-(27,27-dimethyl-7-thia-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaen-17-yl)benzonitrile?

4-(27,27-dimethyl-7-thia-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaen-17-yl)benzonitrile has a molecular weight of 591.55 g/mol, XLogP of 8.41, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(27,27-dimethyl-7-thia-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaen-17-yl)benzonitrile is sourced from PubChem (CID 164969873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).